53301258 -OEChem-05052422383D 64 68 0 1 0 0 0 0 0999 V2000 -1.7469 -1.1301 -2.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -1.6283 1.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -1.7369 -2.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 5.3723 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -3.0622 3.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -0.2889 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -0.1813 -1.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6908 0.4993 -0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0082 -0.1653 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 1.0223 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.8197 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -0.9629 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 2.1180 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 0.4568 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -1.5258 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -1.0881 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.3379 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -1.1094 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 0.5470 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -1.4339 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 -0.8099 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 2.7129 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 3.3037 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 -1.3600 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -2.0367 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 3.9059 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 4.1999 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -2.0558 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -2.3847 2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 -1.9776 -4.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -1.8905 -4.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 5.6133 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -3.4048 3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.7149 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 0.5043 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 1.3211 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 0.8686 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -0.1219 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 1.4567 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -1.9112 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -2.2760 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 1.2638 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 0.9325 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -2.4333 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 -0.8323 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -1.4846 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -0.6965 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 2.5664 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 3.4702 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 -1.1334 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -2.3273 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 4.6190 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -2.3094 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 -3.0113 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -1.6505 -4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -2.5280 -5.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -0.8587 -5.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -2.1969 -4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 5.6851 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 4.8718 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 6.5868 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -2.5124 3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 -4.0900 2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 -3.9385 4.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 53301258 > 1 > 1 3 9 2 6 4 8 5 7 > 33 1 -0.43 10 0.14 11 -0.14 12 -0.14 13 -0.14 16 0.54 17 0.09 18 0.66 2 -0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.57 30 0.28 32 0.28 33 0.28 4 -0.36 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 0.2 8 0.44 9 0.3 > 7.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 7 8 10 11 13 rings 6 11 13 22 23 26 27 rings 6 12 17 24 25 28 29 rings 6 6 7 8 12 16 17 rings 6 9 14 15 19 20 21 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500A00000001 > 112.6779 > 45.978 > 10764073 3 17338479642219439458 107951 10 17905057949689278244 1100329 8 18261123962600724689 11115154 58 18268124596838237271 11377469 6 16984896803268465030 11443803 9 17624104149969755404 11578080 2 17170098485641913532 12058002 1 18189066291205543135 12156800 1 17252645201575807313 12160290 23 18122035660283070348 12655364 131 16835427088219066672 12788726 201 18336817589977662537 13134695 92 18122079855300808643 13140716 1 18189913056713567769 133893 2 17478883244027727732 14468879 13 17985828121374172222 15131766 46 17130701876814085680 15664445 248 17479968346076960734 15775530 1 17193797058703506934 15878777 1 14230421653595028151 16114785 44 18201147776621740442 17980427 23 17915204470829410339 17980427 26 17116092824048847069 19319366 153 17542215766628033296 20600515 1 18117587109383063773 21049683 118 17834654029666839408 21716022 299 16962040966962089399 21756936 100 18120654635350536048 22149856 69 15328095061714878237 23419403 2 17681822239611823334 23845131 108 17682970894414195553 244849 19 17611158835462154079 25222932 49 17688594867096138225 3380486 145 18127963307851418100 3552219 110 17171276020241459506 376196 1 17550951386611102516 394222 165 17331669159548804473 4058900 60 17328037473106815144 469060 322 17915722349422796918 497634 4 17676787417830381374 57527585 21 18410013277988844604 59444896 2 16015850858648533143 59755656 520 17826522059290021504 6086070 43 17903392469337377651 70251023 43 17983547944268463870 9981440 41 17842264879519209854 > 644.8 7.2 6.02 3.89 12.38 11.79 -3.39 -4.86 1.37 -7.16 3.45 -6.35 -5.93 1.4 > 1412.917 > 348.3 > 2 5 10 $$$$